A Nova Scotia researcher who helped make it=
practical to predict and explore the chemistry of complex molecules s=
uch as proteins using computers has won Canada's top science prize =E2=
=80=94 a medal and $1 million.

The computer modelling techniques developed by Axel Becke, professor and=
Killam Chair in Computational Science at Dalhousie University, over the pa=
st three decades are now being used for a huge range of applications, from =
discovering drugs to developing nanotechnology to designing materials for u=
se in clean energy technology.

Becke will be awarded the 2015 Gerhard Herzberg Canada Gold Medal for Sc=
ience and Engineering for his work at a ceremony in Ottawa today, announced=
the Natural Sciences and Engineering Research Council, which is presenting=
the award. NSERC is Canada's main science and engineering funding age=
ncy.

The $1-million prize recognizes "sustained excellence and influence=
" in Canadian research that has "substantially advanced" sci=
ence or engineering.

Becke helped make refinements to density-functional theory (DFT), which =
is used to predict the behaviour of the atoms that make up matter from the =
motion of their electrons =E2=80=94 allowing chemists to run many experimen=
ts inside a computer to complement their work on the lab bench.

Contribution to Nobel Prize

The theory is so important to modern chemistry that in 1998, University =
of California, Santa Barbara chemist Walter Kohn shared=
half the Nobel Prize in Chemistry for first proposing the theory in th=
e 1960s.

"Density-functional theory is applicable to anything and everything=
because all matter in our terrestrial world depends on the motion of elect=
rons," Becke said in an interview with NSERC president Mario Pin=
to posted on YouTube.

But until the 1980s, he added, the theory wasn't accurate enough to=
be that useful.

"And I just wondered: How can we make it better?"

Computer modelling using Density F=
unctional Theory can be used to identify mystery molecules found in experim=
ents. For example, Brown University researchers used the technique to show =
in 2014 that 40 boron atoms form a molecular cage similar to the carbon buc=
kyball. (Lai-Sheng Wang/Brown University)

Becke estimates that his research helped improve the accuracy of th=
e theory by "about a factor of 50."

According to NSERC, the fact that Kohn received the Nobel prize "wa=
s in large part an outcome of Dr. Becke's enhancements of the theory.&=
quot;

Becke was one of two early pioneers who ultimately made it possible for =
chemists to actually make use of Kohn's theory, said Dennis Salahub, a=
University of Calgary theoretical chemist who researches density functiona=
l theory and has known Becke for 35 years.

Paul Ayers, a McMaster University chemist who was one of the referees fo=
r the Herzberg award, said it's "difficult to overstate how monum=
ental Becke's achievement was."

He greatly improved the accuracy of the theory by uncovering "deep =
insights" into how negatively-charged electrons swerve to avoid each o=
ther in molecules and materials, Ayers said in an email.

With those refinements, the theory allows computers to calculate how dif=
ferent atoms will bond together to form complex molecules, their "fing=
erprints" when probed with different analytical techniques, and how di=
fferent molecules will interact with one another.

The fact that the calculations agree so well with what chemists find in =
the lab is "the reason we know it's a good theory," Salahub =
said.

Insights into things that can't be measured

In fact, the technique can even be used to see things that we can't=
measure using any existing techniques, such as how large proteins move and=
interact at a molecular level, he added.

"And then you can go even further into gaining insight into how nat=
ure works."

Decades ago, when theoretical chemists and physicists were first trying =
to predict the behaviour of atoms based on quantum physics =E2=80=94 w=
hich governs the behaviour or very small particles like electrons =E2=80=93=
they used to painstakingly consider the motion of each individual electron=
, which was very complicated.

Kohn showed that wasn't necessary =E2=80=94 you just needed to know=
the average number of electrons at any given point in space =E2=80=94 that=
is, their density. That's why the theory is called density-functional=
theory.

That was far simpler than calculating the motion of each electron, and c=
ould be easily measured using x-rays, Salahub said.

The simplification eventually made it possible to use the theory to make=
predictions about the chemistry of very large molecules or complex systems=
=E2=80=94 but not until Becke took that technique and incorporated im=
portant details about electron behaviour.

The refined theory has now been incorporated into software packages and =
used by scientists, engineers and companies around the world across a huge =
spectrum of scientific research.

wait a mo' - two american=
s theorize DFT but can't make it work accurately enough to be useful a=
nd get Nobel Prize. =20
=20
one canadian proves the theory, imPROVES the math by factor of 50 to the po=
int it is accurate enough to be useful THEN develops a computer that can do=
what no human ever could, but - =20
=20
does not get the Nobel Prize =20
=20
figures, eh. =20
=20
well, big congrats anyways - you deserve a nobel too. =20

@HomeMovies Ca =20
Kohn provided the fundamental equations at the foundation of the theory. H=
owever given the limitations on computing power in the 1960's, approxi=
mations had to be made so that the theory was only applicable in simple cas=
es. The refinement had as much to do with the enormous jump in computation=
al capabilities as anything else.

Sounds like a great day for Da=
lhousie, and their Science Programs, Congratulations to them are in order..=
.. =20
=20
Especially when you consider the Bad Publicity credited to some of their La=
w School Alumni, and Dentistry students today. =20
=20
Perhaps All Canadian Universities should be expanding and developing their =
Scientific Research programs over Law Schools? =20

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